ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate

C24H23N3O4 — CID 59391642

IUPACethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate
SMILESC#CCOc1ccc(/C=C(\N=[N+]=[N-])C(=O)OCC)c(C(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C24H23N3O4/c1-5-13-31-20-12-11-19(14-22(26-27-25)24(29)30-6-2)21(15-20)23(28)18-9-7-17(8-10-18)16(3)4/h1,7-12,14-16H,6,13H2,2-4H3/b22-14-
InChIKeyMWUHWGOCFPYEGV-HMAPJEAMSA-N
MW417.47 g/mol
LogP5.27
Rot. Bonds9

About ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate

ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate (PubChem CID 59391642) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate
PubChem CID59391642
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Nameethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate
SMILESC#CCOc1ccc(/C=C(\N=[N+]=[N-])C(=O)OCC)c(C(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C24H23N3O4/c1-5-13-31-20-12-11-19(14-22(26-27-25)24(29)30-6-2)21(15-20)23(28)18-9-7-17(8-10-18)16(3)4/h1,7-12,14-16H,6,13H2,2-4H3/b22-14-
InChIKeyMWUHWGOCFPYEGV-HMAPJEAMSA-N
XLogP5.27
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate (CID 59391642) is ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate is C#CCOc1ccc(/C=C(\N=[N+]=[N-])C(=O)OCC)c(C(=O)c2ccc(C(C)C)cc2)c1.
What is the InChIKey of ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate?
The InChIKey is MWUHWGOCFPYEGV-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-5-13-31-20-12-11-19(14-22(26-27-25)24(29)30-6-2)21(15-20)23(28)18-9-7-17(8-10-18)16(3)4/h1,7-12,14-16H,6,13H2,2-4H3/b22-14-.
What are the key properties of ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate?
ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate has a molecular weight of 417.47 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-[2-(4-propan-2-ylbenzoyl)-4-prop-2-ynoxyphenyl]prop-2-enoate is sourced from PubChem (CID 59391642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).